7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine

C29H27ClNOP — CID 91107597

IUPAC7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine
SMILESCC(/N=C1\OCc2cccc(Cl)c21)C1C(P(c2ccccc2)c2ccccc2)C2C=CC21C
InChIInChI=1S/C29H27ClNOP/c1-19(31-28-25-20(18-32-28)10-9-15-24(25)30)26-27(23-16-17-29(23,26)2)33(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-17,19,23,26-27H,18H2,1-2H3/b31-28-
InChIKeyMPGFVDYUIUUBHZ-PNOGMODKSA-N
MW471.97 g/mol
LogP6.33
Rot. Bonds5

About 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine

7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine (PubChem CID 91107597) has the molecular formula C29H27ClNOP and a molecular weight of 471.97 g/mol. Its IUPAC name is 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine.

Molecular Properties

Compound Name7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine
PubChem CID91107597
Molecular FormulaC29H27ClNOP
Molecular Weight471.97 g/mol
Exact Mass471.15
IUPAC Name7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine
SMILESCC(/N=C1\OCc2cccc(Cl)c21)C1C(P(c2ccccc2)c2ccccc2)C2C=CC21C
InChIInChI=1S/C29H27ClNOP/c1-19(31-28-25-20(18-32-28)10-9-15-24(25)30)26-27(23-16-17-29(23,26)2)33(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-17,19,23,26-27H,18H2,1-2H3/b31-28-
InChIKeyMPGFVDYUIUUBHZ-PNOGMODKSA-N
XLogP6.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine?
The IUPAC name of 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine (CID 91107597) is 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine.
What is the SMILES notation for 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine?
The canonical SMILES for 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine is CC(/N=C1\OCc2cccc(Cl)c21)C1C(P(c2ccccc2)c2ccccc2)C2C=CC21C.
What is the InChIKey of 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine?
The InChIKey is MPGFVDYUIUUBHZ-PNOGMODKSA-N. The full InChI is InChI=1S/C29H27ClNOP/c1-19(31-28-25-20(18-32-28)10-9-15-24(25)30)26-27(23-16-17-29(23,26)2)33(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-17,19,23,26-27H,18H2,1-2H3/b31-28-.
What are the key properties of 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine?
7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine has a molecular weight of 471.97 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[1-(3-diphenylphosphanyl-1-methyl-2-bicyclo[2.2.0]hex-5-enyl)ethyl]-3H-2-benzofuran-1-imine is sourced from PubChem (CID 91107597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).